A1CKE
Summary
| Name: | (3S)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid |
| Formula: | C17 H16 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 324.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)carbonylamino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CC(NC(=O)c1ncnc2[NH]cc(C)c12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H16N4O3/c1-10-8-18-16-14(10)15(19-9-20-16)17(24)21-12(7-13(22)23)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | LPHYGEJETNSAFW-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccccc3)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(C(=O)N[CH](CC(O)=O)c3ccccc3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccccc3 |
